4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 114941
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1n(c(c(c1C)Br)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C9H13BrN2O2/c1-6-9(10)7(2)12(11-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
• InChIKey: BRJAPAKCHZOZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06167690
• PubChem SID: 162101135
• PubChem CID: 19614652

CALCULATED PROPERTIES

• Acid pKa: 3.5412943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62016404
• LogD (pH = 7.4): -1.907572
• Log P: 1.1034846
• Molar Refractivity: 67.8644 cm^3
• Polarizability: 21.53057 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.23
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%; 95+%